2-(4-bromo-3-fluorophenyl)acetic acid

• ChemBase ID: 61700
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: C(=O)(Cc1cc(c(cc1)Br)F)O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)F)Br
• InChI: InChI=1S/C8H6BrFO2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: PSICSVFGBAGWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3-fluorophenyl)acetic acid
• IUPAC Traditional name: (4-bromo-3-fluorophenyl)acetic acid
• Synonyms: 2-(4-bromo-3-fluorophenyl)acetic acid; 4-Bromo-3-fluorophenylacetic acid

Database IDs

• CAS Number: 942282-40-8
• MDL Number: MFCD12756200
• PubChem SID: 162027441
• PubChem CID: 53434870

CALCULATED PROPERTIES

• Acid pKa: 2.8628733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.06331831
• LogD (pH = 7.4): -0.9663296
• Log P: 2.5224488
• Molar Refractivity: 45.2048 cm^3
• Polarizability: 17.299992 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.42

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%